propanoic acid
propanone
propene
propionaldehyde
propyne
pyrene
pyridine
pyrrole
pyrrolidine
quinoline
sec butylbenzene
styrene
teflurane
tert butylbenzene
tetrachloroethene
tetrachloromethane
tetrafluoromethane
tetrahydrofuran
tetrahydropyran
thiophene
thiophenol
toluene
trans 14 dimethylcyclohexane
triacetyl glycerol
tribromomethane
trichloroethene
trichloromethane
triethyl phosphate
triethylamine
trimethoxy methane
trimethoxymethylbenzene
trimethyl phosphate
trimethylamine
undecan 2 one

−7.64 ± 0.02
−5.31 ± 0.01
−0.37 ± 0.00
−5.06 ± 0.01
−0.87 ± 0.00
−7.03 ± 0.01
−4.75 ± 0.01
−5.16 ± 0.01
−4.89 ± 0.01
−5.70 ± 0.01
−2.72 ± 0.01
−3.34 ± 0.01
−1.99 ± 0.01
−2.98 ± 0.01
−0.09 ± 0.00
−0.13 ± 0.00
−0.38 ± 0.00
−3.30 ± 0.01
−2.80 ± 0.01
−1.88 ± 0.01
−3.26 ± 0.01
−2.70 ± 0.01
0.01 ± 0.00
−13.83 ± 0.08
−0.70 ± 0.00
−0.82 ± 0.00
−1.23 ± 0.00
−11.94 ± 0.02
−4.28 ± 0.01
−5.97 ± 0.02
−7.42 ± 0.02
−11.33 ± 0.02
−4.15 ± 0.01
−5.26 ± 0.01

1.23 ± 0.02
1.95 ± 0.02
2.81 ± 0.02
1.98 ± 0.02
2.66 ± 0.02
0.41 ± 0.03
1.30 ± 0.02
1.29 ± 0.02
0.98 ± 0.02
0.83 ± 0.02
2.76 ± 0.03
2.02 ± 0.02
2.45 ± 0.02
2.56 ± 0.03
1.50 ± 0.02
1.54 ± 0.02
2.80 ± 0.01
1.23 ± 0.02
1.02 ± 0.02
1.54 ± 0.02
1.83 ± 0.02
1.99 ± 0.02
2.04 ± 0.02
0.52 ± 0.03
1.58 ± 0.02
1.81 ± 0.02
1.55 ± 0.02
1.88 ± 0.03
2.45 ± 0.03
1.91 ± 0.02
1.59 ± 0.03
0.74 ± 0.02
1.83 ± 0.02
3.14 ± 0.03

−6.41 ± 0.03
−3.36 ± 0.02
2.44 ± 0.02
−3.08 ± 0.02
1.79 ± 0.02
−6.62 ± 0.03
−3.45 ± 0.02
−3.87 ± 0.02
−3.91 ± 0.02
−4.87 ± 0.02
0.04 ± 0.03
−1.32 ± 0.02
0.46 ± 0.02
−0.42 ± 0.03
1.41 ± 0.02
1.41 ± 0.02
2.42 ± 0.01
−2.07 ± 0.02
−1.78 ± 0.02
−0.34 ± 0.02
−1.43 ± 0.02
−0.71 ± 0.02
2.05 ± 0.02
−13.31 ± 0.08
0.88 ± 0.02
0.99 ± 0.02
0.32 ± 0.02
−10.06 ± 0.04
−1.83 ± 0.03
−4.06 ± 0.03
−5.83 ± 0.04
−10.59 ± 0.03
−2.32 ± 0.02
−2.12 ± 0.03

-6.46
-3.80
1.32
-3.43
-0.48
-4.52
-4.69
-4.78
-5.48
-5.72
-0.45
-1.24
0.50
-0.44
0.10
0.08
3.12
-3.47
-3.12
-1.42
-2.55
-0.89
2.11
-8.84
-2.13
-0.44
-1.08
-7.54
-3.22
-4.42
-4.04
-8.70
-3.20
-2.15

Table 2 shows the same quantities as in Table 1, but only for those compounds affected by the amended Lennard-Jones well depth for triple
bonded carbons. The revised results are shown.
TABLE 2:: Computed and experimental hydration free energies and components.
Molecule name
333 trimethoxypropionitrile
3 cyanophenol
3 cyanopyridine
4 cyanophenol
4 cyanopyridine
acetonitrile
benzonitrile
but 1 yne
butanenitrile
cyanobenzene
hept 1 yne
hex 1 yne
methyl cyanoacetate
oct 1 yne
pent 1 yne
pentanenitrile
propyne

∆Gelec.

∆Gvdw.

−6.93 ± 0.02
−8.08 ± 0.02
−5.84 ± 0.01
−8.65 ± 0.02
−6.01 ± 0.01
−3.76 ± 0.01
−4.14 ± 0.01
−0.77 ± 0.01
−3.59 ± 0.01
−4.13 ± 0.01
−0.75 ± 0.00
−0.76 ± 0.00
−6.86 ± 0.01
−0.75 ± 0.00
−0.74 ± 0.00
−3.58 ± 0.01
−0.79 ± 0.00

1.19 ± 0.03
1.09 ± 0.02
1.21 ± 0.02
1.41 ± 0.02
1.00 ± 0.02
1.25 ± 0.01
1.52 ± 0.02
1.28 ± 0.02
1.36 ± 0.02
1.57 ± 0.02
1.59 ± 0.02
1.55 ± 0.02
0.52 ± 0.02
1.87 ± 0.03
1.19 ± 0.02
1.42 ± 0.02
0.99 ± 0.01

∆Ghyd.
−5.74 ± 0.04
−6.99 ± 0.03
−4.63 ± 0.02
−7.24 ± 0.03
−5.01 ± 0.02
−2.51 ± 0.01
−2.62 ± 0.02
0.51 ± 0.02
−2.23 ± 0.02
−2.56 ± 0.02
0.84 ± 0.02
0.79 ± 0.02
−6.34 ± 0.02
1.12 ± 0.03
0.45 ± 0.02
−2.16 ± 0.02
0.20 ± 0.01

∆Gexpt.
-6.40
-9.65
-6.75
-10.17
-6.02
-3.88
-4.21
-0.16
-3.64
-4.10
0.60
0.29
-6.72
0.71
0.01
-3.52
-0.48

Table 3 shows the conversion between the names as tabulated in this work and IUPAC names (generated from the mol2 files using OpenEye’s Lexichem package).
9


